REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 3l48_1_A DATA FIRST_RESID 728 DATA SEQUENCE GKRLFAILRL ADGSQPPFGA SVTSEKGREL GMVADEGLAW LSGVTPGETL DATA SEQUENCE SVNWDGKIQC QVNVPETAIS DQQLLLPCTP Q VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 728 G HA2 0.000 nan 3.960 nan 0.000 0.244 728 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 728 G C 0.000 174.849 174.900 -0.084 0.000 0.946 728 G CA 0.000 45.055 45.100 -0.074 0.000 0.502 729 K N 0.066 120.405 120.400 -0.102 0.000 2.443 729 K HA 0.194 4.514 4.320 0.000 0.000 0.200 729 K C 1.152 177.671 176.600 -0.135 0.000 1.278 729 K CA -0.234 55.995 56.287 -0.096 0.000 0.925 729 K CB 0.917 33.376 32.500 -0.069 0.000 1.225 729 K HN 0.374 nan 8.250 nan 0.000 0.514 730 R N 2.100 122.481 120.500 -0.197 0.000 2.221 730 R HA 0.314 4.654 4.340 0.000 0.000 0.327 730 R C -1.121 174.889 176.300 -0.483 0.000 1.033 730 R CA -0.147 55.773 56.100 -0.300 0.000 0.887 730 R CB 0.348 30.449 30.300 -0.331 0.000 1.057 730 R HN -0.005 nan 8.270 nan 0.000 0.455 731 L N 5.118 126.078 121.223 -0.438 0.000 2.346 731 L HA 0.475 4.816 4.340 0.000 0.000 0.274 731 L C -0.925 175.642 176.870 -0.505 0.000 1.007 731 L CA -1.029 53.534 54.840 -0.461 0.000 0.818 731 L CB 1.711 43.652 42.059 -0.197 0.000 1.284 731 L HN 0.589 nan 8.230 nan 0.000 0.424 732 F N 1.905 121.723 119.950 -0.220 0.000 2.334 732 F HA 0.455 4.982 4.527 -0.000 0.000 0.365 732 F C 0.728 176.521 175.800 -0.012 0.000 1.124 732 F CA -0.773 57.106 58.000 -0.201 0.000 1.166 732 F CB 0.648 39.482 39.000 -0.277 0.000 1.355 732 F HN 0.382 nan 8.300 nan 0.000 0.532 733 A N 4.535 127.478 122.820 0.205 0.000 2.289 733 A HA 0.664 4.984 4.320 0.000 0.000 0.298 733 A C -0.222 177.456 177.584 0.156 0.000 1.208 733 A CA -0.552 51.570 52.037 0.141 0.000 0.845 733 A CB 0.185 19.246 19.000 0.101 0.000 1.125 733 A HN 0.485 nan 8.150 nan 0.000 0.517 734 I N 4.340 124.981 120.570 0.118 0.000 2.287 734 I HA 0.192 4.362 4.170 0.000 0.000 0.290 734 I C -0.271 175.892 176.117 0.077 0.000 1.069 734 I CA -0.013 61.346 61.300 0.098 0.000 1.237 734 I CB 0.104 38.153 38.000 0.082 0.000 1.418 734 I HN 0.489 nan 8.210 nan 0.000 0.481 735 L N 7.252 128.520 121.223 0.075 0.000 2.276 735 L HA 0.514 4.855 4.340 0.000 0.000 0.286 735 L C 0.273 177.176 176.870 0.056 0.000 1.061 735 L CA -0.509 54.371 54.840 0.068 0.000 0.807 735 L CB 0.705 42.809 42.059 0.074 0.000 1.177 735 L HN 0.431 nan 8.230 nan 0.000 0.429 736 R N 3.184 123.719 120.500 0.057 0.000 2.673 736 R HA 0.554 4.894 4.340 0.000 0.000 0.281 736 R C -1.016 175.323 176.300 0.065 0.000 0.991 736 R CA -1.082 55.050 56.100 0.052 0.000 0.896 736 R CB 2.181 32.506 30.300 0.042 0.000 1.201 736 R HN 0.330 nan 8.270 nan 0.000 0.457 737 L N 1.189 122.456 121.223 0.074 0.000 2.466 737 L HA 0.268 4.609 4.340 0.000 0.000 0.257 737 L C 1.762 178.668 176.870 0.060 0.000 1.189 737 L CA 0.483 55.374 54.840 0.085 0.000 0.813 737 L CB 0.537 42.664 42.059 0.113 0.000 1.118 737 L HN 0.887 nan 8.230 nan 0.000 0.471 738 A N 0.638 123.491 122.820 0.055 0.000 1.978 738 A HA -0.197 4.124 4.320 0.000 0.000 0.220 738 A C 1.517 179.124 177.584 0.038 0.000 1.170 738 A CA 1.745 53.807 52.037 0.041 0.000 0.636 738 A CB -0.808 18.213 19.000 0.035 0.000 0.810 738 A HN 0.906 nan 8.150 nan 0.000 0.448 739 D N -2.544 117.882 120.400 0.044 0.000 2.349 739 D HA 0.265 4.906 4.640 0.000 0.000 0.224 739 D C 1.191 177.512 176.300 0.035 0.000 1.029 739 D CA 1.082 55.104 54.000 0.038 0.000 0.879 739 D CB -0.438 40.388 40.800 0.043 0.000 0.906 739 D HN 0.809 nan 8.370 nan 0.000 0.528 740 G N 0.008 108.830 108.800 0.037 0.000 2.195 740 G HA2 -0.267 3.693 3.960 0.000 0.000 0.224 740 G HA3 -0.267 3.693 3.960 0.000 0.000 0.224 740 G C 0.465 175.382 174.900 0.029 0.000 0.990 740 G CA 0.352 45.471 45.100 0.030 0.000 0.639 740 G HN 0.795 nan 8.290 nan 0.000 0.514 741 S N -0.368 115.353 115.700 0.035 0.000 2.634 741 S HA 0.686 5.156 4.470 0.000 0.000 0.261 741 S C -0.024 174.586 174.600 0.017 0.000 1.271 741 S CA -0.123 58.092 58.200 0.025 0.000 0.985 741 S CB 1.337 64.558 63.200 0.035 0.000 0.968 741 S HN 0.528 nan 8.310 nan 0.000 0.568 742 Q N 0.764 120.553 119.800 -0.018 0.000 2.312 742 Q HA 0.471 4.811 4.340 0.000 0.000 0.263 742 Q C -2.686 173.227 176.000 -0.146 0.000 0.995 742 Q CA -2.206 53.570 55.803 -0.044 0.000 0.853 742 Q CB 1.296 30.010 28.738 -0.041 0.000 1.300 742 Q HN 0.466 nan 8.270 nan 0.000 0.448 743 P HA 0.022 nan 4.420 nan 0.000 0.266 743 P C -2.436 174.564 177.300 -0.499 0.000 1.195 743 P CA -0.789 62.009 63.100 -0.502 0.000 0.768 743 P CB -0.149 31.445 31.700 -0.176 0.000 0.838 744 P HA 0.080 nan 4.420 nan 0.000 0.275 744 P C -0.316 176.866 177.300 -0.197 0.000 1.228 744 P CA -0.365 62.471 63.100 -0.440 0.000 0.786 744 P CB 0.386 31.736 31.700 -0.584 0.000 0.927 745 F N 2.262 122.096 119.950 -0.193 0.000 2.549 745 F HA 0.197 4.724 4.527 0.000 0.000 0.400 745 F C 1.472 177.216 175.800 -0.093 0.000 1.011 745 F CA 2.134 60.063 58.000 -0.118 0.000 1.148 745 F CB -0.528 38.414 39.000 -0.095 0.000 0.993 745 F HN 0.730 nan 8.300 nan 0.000 0.540 746 G N 3.437 111.948 108.800 -0.481 0.000 2.179 746 G HA2 -0.089 3.872 3.960 0.000 0.000 0.220 746 G HA3 -0.089 3.872 3.960 0.000 0.000 0.220 746 G C 0.210 175.037 174.900 -0.121 0.000 0.990 746 G CA -0.227 44.676 45.100 -0.329 0.000 0.646 746 G HN 1.274 nan 8.290 nan 0.000 0.517 747 A N 0.368 123.140 122.820 -0.079 0.000 2.425 747 A HA 0.688 5.008 4.320 0.000 0.000 0.242 747 A C 0.962 178.578 177.584 0.054 0.000 1.077 747 A CA 1.081 53.164 52.037 0.077 0.000 0.781 747 A CB 0.351 19.436 19.000 0.140 0.000 1.020 747 A HN 1.958 nan 8.150 nan 0.000 0.494 748 S N 0.236 115.997 115.700 0.101 0.000 2.549 748 S HA 0.672 5.142 4.470 0.000 0.000 0.297 748 S C -0.601 174.046 174.600 0.078 0.000 1.115 748 S CA -0.681 57.555 58.200 0.060 0.000 1.059 748 S CB 1.462 64.689 63.200 0.044 0.000 1.046 748 S HN 0.826 nan 8.310 nan 0.000 0.506 749 V N 2.570 122.518 119.914 0.056 0.000 2.409 749 V HA 0.683 4.803 4.120 0.000 0.000 0.291 749 V C 0.191 176.308 176.094 0.038 0.000 1.020 749 V CA -0.506 61.828 62.300 0.057 0.000 0.848 749 V CB 1.173 33.032 31.823 0.060 0.000 0.990 749 V HN 1.158 nan 8.190 nan 0.000 0.430 750 T N 0.688 115.260 114.554 0.031 0.000 2.887 750 T HA 0.676 5.026 4.350 0.000 0.000 0.288 750 T C 0.053 174.761 174.700 0.013 0.000 1.021 750 T CA -0.513 61.598 62.100 0.019 0.000 1.000 750 T CB 1.804 70.680 68.868 0.013 0.000 1.034 750 T HN 0.765 nan 8.240 nan 0.000 0.467 751 S N 1.372 117.077 115.700 0.008 0.000 2.624 751 S HA 0.256 4.726 4.470 0.000 0.000 0.263 751 S C 1.106 175.706 174.600 0.001 0.000 1.287 751 S CA -0.683 57.519 58.200 0.004 0.000 0.990 751 S CB 0.428 63.629 63.200 0.001 0.000 0.950 751 S HN 0.811 nan 8.310 nan 0.000 0.561 752 E N 0.651 120.850 120.200 -0.001 0.000 2.097 752 E HA -0.170 4.181 4.350 0.000 0.000 0.196 752 E C 2.039 178.637 176.600 -0.003 0.000 1.000 752 E CA 1.605 58.003 56.400 -0.003 0.000 0.804 752 E CB -0.318 29.380 29.700 -0.004 0.000 0.740 752 E HN 0.596 nan 8.360 nan 0.000 0.454 753 K N -0.801 119.597 120.400 -0.003 0.000 2.283 753 K HA 0.011 4.331 4.320 0.000 0.000 0.202 753 K C 1.631 178.229 176.600 -0.002 0.000 1.048 753 K CA 0.685 56.971 56.287 -0.003 0.000 0.948 753 K CB -0.343 32.155 32.500 -0.003 0.000 0.742 753 K HN 0.557 nan 8.250 nan 0.000 0.458 754 G N -0.289 108.510 108.800 -0.001 0.000 2.179 754 G HA2 -0.240 3.721 3.960 0.000 0.000 0.220 754 G HA3 -0.240 3.721 3.960 0.000 0.000 0.220 754 G C 0.172 175.073 174.900 0.002 0.000 0.990 754 G CA -0.069 45.031 45.100 -0.000 0.000 0.646 754 G HN 0.337 nan 8.290 nan 0.000 0.517 755 R N 0.434 120.936 120.500 0.003 0.000 2.438 755 R HA 0.508 4.848 4.340 0.000 0.000 0.287 755 R C 0.307 176.612 176.300 0.008 0.000 1.077 755 R CA -0.380 55.723 56.100 0.005 0.000 1.034 755 R CB 0.629 30.931 30.300 0.003 0.000 0.993 755 R HN 0.586 nan 8.270 nan 0.000 0.459 756 E N 2.070 122.276 120.200 0.010 0.000 2.070 756 E HA 0.103 4.454 4.350 0.000 0.000 0.282 756 E C 0.567 177.178 176.600 0.018 0.000 1.104 756 E CA -0.061 56.348 56.400 0.015 0.000 0.876 756 E CB 0.477 30.185 29.700 0.013 0.000 1.055 756 E HN 0.474 nan 8.360 nan 0.000 0.401 757 L N 1.958 123.194 121.223 0.022 0.000 2.477 757 L HA 0.285 4.625 4.340 0.000 0.000 0.220 757 L C 1.048 177.943 176.870 0.041 0.000 1.106 757 L CA -0.028 54.827 54.840 0.025 0.000 0.851 757 L CB 0.023 42.093 42.059 0.018 0.000 0.994 757 L HN 0.554 nan 8.230 nan 0.000 0.462 758 G N -0.484 108.342 108.800 0.042 0.000 2.322 758 G HA2 0.433 4.393 3.960 0.000 0.000 0.295 758 G HA3 0.433 4.393 3.960 0.000 0.000 0.295 758 G C -1.594 173.324 174.900 0.030 0.000 1.369 758 G CA -0.717 44.415 45.100 0.054 0.000 0.821 758 G HN -0.233 nan 8.290 nan 0.000 0.536 759 M N 0.533 120.138 119.600 0.008 0.000 2.530 759 M HA 0.461 4.941 4.480 0.000 0.000 0.307 759 M C -0.077 176.183 176.300 -0.068 0.000 1.161 759 M CA -0.925 54.349 55.300 -0.044 0.000 0.903 759 M CB 1.695 34.236 32.600 -0.100 0.000 1.711 759 M HN 0.315 nan 8.290 nan 0.000 0.451 760 V N 2.282 122.143 119.914 -0.089 0.000 2.508 760 V HA 0.445 4.565 4.120 0.000 0.000 0.281 760 V C 0.826 176.788 176.094 -0.220 0.000 1.041 760 V CA -0.153 62.092 62.300 -0.092 0.000 1.016 760 V CB 0.449 32.232 31.823 -0.066 0.000 0.984 760 V HN 1.054 nan 8.190 nan 0.000 0.478 761 A N 5.030 127.771 122.820 -0.131 0.000 3.516 761 A HA 0.496 4.816 4.320 0.000 0.000 0.164 761 A C 0.283 177.993 177.584 0.209 0.000 1.887 761 A CA -0.312 51.669 52.037 -0.095 0.000 0.978 761 A CB -0.006 18.964 19.000 -0.051 0.000 1.863 761 A HN 0.840 nan 8.150 nan 0.000 0.697 762 D N -0.600 119.974 120.400 0.289 0.000 2.329 762 D HA 0.225 4.865 4.640 0.000 0.000 0.246 762 D C -0.594 175.755 176.300 0.081 0.000 1.111 762 D CA -0.136 53.983 54.000 0.198 0.000 0.941 762 D CB 0.568 41.416 40.800 0.079 0.000 1.169 762 D HN 0.450 nan 8.370 nan 0.000 0.441 763 E N -0.060 120.166 120.200 0.044 0.000 2.539 763 E HA -0.220 4.131 4.350 0.000 0.000 0.253 763 E C 1.081 177.699 176.600 0.030 0.000 1.145 763 E CA 1.054 57.468 56.400 0.023 0.000 0.738 763 E CB -1.938 27.773 29.700 0.019 0.000 1.308 763 E HN 1.034 nan 8.360 nan 0.000 0.409 764 G N -0.497 108.318 108.800 0.025 0.000 2.166 764 G HA2 -0.341 3.620 3.960 0.000 0.000 0.260 764 G HA3 -0.341 3.620 3.960 0.000 0.000 0.260 764 G C 0.163 175.096 174.900 0.055 0.000 0.986 764 G CA 0.556 45.669 45.100 0.023 0.000 0.683 764 G HN 0.355 nan 8.290 nan 0.000 0.527 765 L N 0.709 121.974 121.223 0.069 0.000 2.331 765 L HA 0.758 5.098 4.340 0.000 0.000 0.278 765 L C 0.262 177.207 176.870 0.124 0.000 1.106 765 L CA -0.007 54.904 54.840 0.118 0.000 0.824 765 L CB 1.164 43.295 42.059 0.121 0.000 1.142 765 L HN 0.943 nan 8.230 nan 0.000 0.443 766 A N 4.990 127.933 122.820 0.204 0.000 2.385 766 A HA 0.497 4.817 4.320 0.000 0.000 0.290 766 A C -1.735 176.085 177.584 0.394 0.000 1.094 766 A CA -0.513 51.651 52.037 0.211 0.000 0.729 766 A CB 0.273 19.348 19.000 0.125 0.000 1.194 766 A HN 0.656 nan 8.150 nan 0.000 0.442 767 W N 2.942 124.300 121.300 0.096 0.000 2.419 767 W HA 0.515 5.175 4.660 0.001 0.000 0.312 767 W C -0.295 176.249 176.519 0.042 0.000 1.323 767 W CA -0.431 56.990 57.345 0.128 0.000 1.293 767 W CB 0.491 30.059 29.460 0.180 0.000 1.324 767 W HN 0.447 nan 8.180 nan 0.000 0.512 768 L N 3.880 125.190 121.223 0.145 0.000 2.307 768 L HA 0.442 4.783 4.340 0.000 0.000 0.284 768 L C 0.412 177.278 176.870 -0.005 0.000 1.023 768 L CA -0.673 54.202 54.840 0.059 0.000 0.810 768 L CB 1.269 43.342 42.059 0.023 0.000 1.231 768 L HN 0.129 nan 8.230 nan 0.000 0.423 769 S N 0.999 116.710 115.700 0.017 0.000 2.525 769 S HA 0.559 5.030 4.470 0.000 0.000 0.290 769 S C 0.769 175.359 174.600 -0.018 0.000 1.152 769 S CA 0.043 58.239 58.200 -0.007 0.000 1.072 769 S CB 1.602 64.816 63.200 0.023 0.000 1.027 769 S HN 1.014 nan 8.310 nan 0.000 0.500 770 G N 1.336 110.115 108.800 -0.035 0.000 2.273 770 G HA2 -0.213 3.747 3.960 0.000 0.000 0.280 770 G HA3 -0.213 3.747 3.960 0.000 0.000 0.280 770 G C 0.003 174.886 174.900 -0.029 0.000 1.047 770 G CA 0.014 45.096 45.100 -0.029 0.000 0.869 770 G HN 0.674 nan 8.290 nan 0.000 0.502 771 V N 0.427 120.315 119.914 -0.042 0.000 2.686 771 V HA 0.476 4.596 4.120 0.000 0.000 0.295 771 V C 1.004 177.076 176.094 -0.037 0.000 1.055 771 V CA 0.353 62.630 62.300 -0.037 0.000 1.050 771 V CB 1.488 33.283 31.823 -0.047 0.000 0.984 771 V HN 0.369 nan 8.190 nan 0.000 0.482 772 T N 6.999 121.537 114.554 -0.026 0.000 2.749 772 T HA 0.338 4.689 4.350 0.000 0.000 0.287 772 T C -2.529 172.157 174.700 -0.024 0.000 0.970 772 T CA -1.175 60.911 62.100 -0.024 0.000 0.980 772 T CB 1.307 70.165 68.868 -0.017 0.000 0.924 772 T HN 0.463 nan 8.240 nan 0.000 0.456 773 P HA 0.223 nan 4.420 nan 0.000 0.263 773 P C 1.085 178.375 177.300 -0.017 0.000 1.195 773 P CA 0.887 63.973 63.100 -0.024 0.000 0.762 773 P CB 0.321 32.005 31.700 -0.026 0.000 0.799 774 G N 1.922 110.714 108.800 -0.013 0.000 2.213 774 G HA2 -0.201 3.759 3.960 0.000 0.000 0.236 774 G HA3 -0.201 3.759 3.960 0.000 0.000 0.236 774 G C 0.187 175.083 174.900 -0.007 0.000 0.991 774 G CA 0.207 45.302 45.100 -0.009 0.000 0.629 774 G HN 0.668 nan 8.290 nan 0.000 0.517 775 E N 0.518 120.714 120.200 -0.008 0.000 2.369 775 E HA 0.600 4.950 4.350 0.000 0.000 0.255 775 E C -0.555 176.044 176.600 -0.002 0.000 1.172 775 E CA -0.058 56.339 56.400 -0.006 0.000 0.932 775 E CB 0.717 30.413 29.700 -0.007 0.000 1.040 775 E HN 0.050 nan 8.360 nan 0.000 0.454 776 T N 2.080 116.634 114.554 -0.001 0.000 2.749 776 T HA 0.359 4.709 4.350 0.000 0.000 0.287 776 T C -0.195 174.508 174.700 0.004 0.000 0.970 776 T CA -0.604 61.497 62.100 0.002 0.000 0.980 776 T CB 0.249 69.117 68.868 0.000 0.000 0.924 776 T HN 0.300 nan 8.240 nan 0.000 0.456 777 L N 2.900 124.129 121.223 0.010 0.000 2.334 777 L HA 0.659 4.999 4.340 0.000 0.000 0.275 777 L C 0.657 177.538 176.870 0.018 0.000 1.036 777 L CA -0.914 53.934 54.840 0.015 0.000 0.807 777 L CB 1.601 43.673 42.059 0.022 0.000 1.231 777 L HN 0.650 nan 8.230 nan 0.000 0.438 778 S N 1.104 116.814 115.700 0.017 0.000 2.501 778 S HA 0.693 5.163 4.470 0.000 0.000 0.301 778 S C -0.685 173.936 174.600 0.035 0.000 1.096 778 S CA -0.742 57.466 58.200 0.013 0.000 1.063 778 S CB 1.913 65.108 63.200 -0.008 0.000 1.042 778 S HN 0.254 nan 8.310 nan 0.000 0.494 779 V N 3.475 123.420 119.914 0.052 0.000 2.370 779 V HA 0.429 4.549 4.120 0.000 0.000 0.283 779 V C -0.617 175.531 176.094 0.089 0.000 1.023 779 V CA -0.769 61.607 62.300 0.127 0.000 0.857 779 V CB 0.646 32.610 31.823 0.234 0.000 0.985 779 V HN 0.973 nan 8.190 nan 0.000 0.443 780 N N 4.678 123.456 118.700 0.130 0.000 2.362 780 N HA 0.825 5.566 4.740 0.000 0.000 0.298 780 N C -1.041 174.621 175.510 0.254 0.000 1.048 780 N CA -0.721 52.359 53.050 0.050 0.000 0.858 780 N CB 1.853 40.352 38.487 0.021 0.000 1.218 780 N HN 0.790 nan 8.380 nan 0.000 0.488 781 W N -0.461 120.841 121.300 0.002 0.000 3.066 781 W HA 0.497 5.157 4.660 -0.000 0.000 0.330 781 W C -1.446 175.077 176.519 0.006 0.000 1.253 781 W CA -0.784 56.563 57.345 0.004 0.000 1.187 781 W CB 0.574 30.039 29.460 0.008 0.000 1.434 781 W HN 0.332 nan 8.180 nan 0.000 0.572 782 D N 1.411 121.951 120.400 0.234 0.000 2.689 782 D HA -0.063 4.577 4.640 0.000 0.000 0.237 782 D C 1.235 177.536 176.300 0.001 0.000 1.148 782 D CA 2.609 56.674 54.000 0.108 0.000 0.656 782 D CB -1.369 39.500 40.800 0.116 0.000 1.050 782 D HN 1.723 nan 8.370 nan 0.000 0.426 783 G N 0.221 109.029 108.800 0.012 0.000 2.341 783 G HA2 -0.338 3.622 3.960 0.000 0.000 0.292 783 G HA3 -0.338 3.622 3.960 0.000 0.000 0.292 783 G C 0.187 175.053 174.900 -0.057 0.000 1.021 783 G CA 1.240 46.332 45.100 -0.014 0.000 0.905 783 G HN 0.761 nan 8.290 nan 0.000 0.508 784 K N -0.679 119.656 120.400 -0.109 0.000 2.572 784 K HA 0.490 4.810 4.320 0.000 0.000 0.263 784 K C -0.086 176.381 176.600 -0.223 0.000 0.932 784 K CA -1.314 54.877 56.287 -0.159 0.000 0.838 784 K CB 1.074 33.460 32.500 -0.190 0.000 1.366 784 K HN 0.068 nan 8.250 nan 0.000 0.425 785 I N 5.007 125.473 120.570 -0.173 0.000 2.581 785 I HA -0.059 4.111 4.170 0.000 0.000 0.285 785 I C 1.218 177.166 176.117 -0.282 0.000 1.129 785 I CA 0.007 61.197 61.300 -0.183 0.000 1.397 785 I CB 0.956 38.891 38.000 -0.108 0.000 1.399 785 I HN 0.629 nan 8.210 nan 0.000 0.537 786 Q N 5.291 124.828 119.800 -0.438 0.000 2.226 786 Q HA 0.098 4.438 4.340 0.000 0.000 0.199 786 Q C 0.410 176.246 176.000 -0.273 0.000 0.945 786 Q CA 0.723 56.175 55.803 -0.584 0.000 0.861 786 Q CB 0.601 28.434 28.738 -1.508 0.000 0.953 786 Q HN 0.886 nan 8.270 nan 0.000 0.490 787 C N -1.432 117.776 119.300 -0.152 0.000 3.321 787 C HA 0.697 5.157 4.460 0.000 0.000 0.329 787 C C -1.151 173.839 174.990 -0.001 0.000 1.394 787 C CA -1.166 57.833 59.018 -0.033 0.000 1.291 787 C CB 1.629 29.395 27.740 0.044 0.000 1.606 787 C HN 0.214 nan 8.230 nan 0.000 0.463 788 Q N 0.464 120.271 119.800 0.012 0.000 2.413 788 Q HA 0.793 5.134 4.340 0.000 0.000 0.276 788 Q C -0.865 175.151 176.000 0.028 0.000 1.099 788 Q CA -0.732 55.081 55.803 0.016 0.000 0.814 788 Q CB 2.762 31.501 28.738 0.002 0.000 1.379 788 Q HN 1.038 nan 8.270 nan 0.000 0.436 789 V N -1.076 118.856 119.914 0.029 0.000 2.914 789 V HA 0.607 4.728 4.120 0.000 0.000 0.314 789 V C -1.108 174.997 176.094 0.018 0.000 1.084 789 V CA -0.925 61.392 62.300 0.029 0.000 0.963 789 V CB 1.985 33.831 31.823 0.038 0.000 1.025 789 V HN 0.778 nan 8.190 nan 0.000 0.432 790 N N 1.970 120.679 118.700 0.015 0.000 2.469 790 N HA 0.543 5.283 4.740 0.000 0.000 0.253 790 N C -0.732 174.782 175.510 0.007 0.000 0.970 790 N CA -0.592 52.463 53.050 0.009 0.000 0.940 790 N CB 1.875 40.366 38.487 0.007 0.000 1.128 790 N HN 0.671 nan 8.380 nan 0.000 0.503 791 V N 4.051 123.967 119.914 0.003 0.000 2.450 791 V HA 0.114 4.234 4.120 0.000 0.000 0.281 791 V C -1.784 174.306 176.094 -0.006 0.000 1.019 791 V CA -1.283 61.015 62.300 -0.002 0.000 1.062 791 V CB 0.094 31.912 31.823 -0.009 0.000 0.979 791 V HN 0.553 nan 8.190 nan 0.000 0.477 792 P HA 0.008 nan 4.420 nan 0.000 0.266 792 P C 0.702 177.995 177.300 -0.011 0.000 1.193 792 P CA 0.096 63.192 63.100 -0.006 0.000 0.770 792 P CB 0.705 32.401 31.700 -0.006 0.000 0.836 793 E N 1.072 121.266 120.200 -0.010 0.000 2.268 793 E HA -0.128 4.223 4.350 0.000 0.000 0.195 793 E C 1.167 177.758 176.600 -0.015 0.000 0.995 793 E CA 1.432 57.825 56.400 -0.012 0.000 0.836 793 E CB -0.462 29.232 29.700 -0.009 0.000 0.763 793 E HN 0.516 nan 8.360 nan 0.000 0.491 794 T N -2.467 112.078 114.554 -0.014 0.000 3.144 794 T HA 0.429 4.780 4.350 0.000 0.000 0.249 794 T C 0.652 175.338 174.700 -0.023 0.000 1.089 794 T CA 0.071 62.162 62.100 -0.016 0.000 0.989 794 T CB 0.245 69.106 68.868 -0.012 0.000 0.992 794 T HN 0.142 nan 8.240 nan 0.000 0.540 795 A N 2.387 125.190 122.820 -0.028 0.000 2.520 795 A HA 0.596 4.916 4.320 0.000 0.000 0.245 795 A C 0.447 177.999 177.584 -0.052 0.000 1.072 795 A CA -0.666 51.346 52.037 -0.041 0.000 0.761 795 A CB -0.441 18.533 19.000 -0.044 0.000 1.004 795 A HN 0.824 nan 8.150 nan 0.000 0.499 796 I N -0.498 120.034 120.570 -0.065 0.000 3.108 796 I HA 0.668 4.838 4.170 0.000 0.000 0.312 796 I C 0.182 176.230 176.117 -0.115 0.000 1.095 796 I CA -0.892 60.363 61.300 -0.074 0.000 1.000 796 I CB 1.792 39.760 38.000 -0.055 0.000 1.229 796 I HN 0.438 nan 8.210 nan 0.000 0.454 797 S N 1.238 116.865 115.700 -0.121 0.000 2.562 797 S HA 0.100 4.571 4.470 0.000 0.000 0.281 797 S C 0.071 174.543 174.600 -0.214 0.000 1.333 797 S CA 0.611 58.704 58.200 -0.179 0.000 1.052 797 S CB -0.347 62.770 63.200 -0.138 0.000 0.884 797 S HN 0.867 nan 8.310 nan 0.000 0.506 798 D N 0.968 121.131 120.400 -0.394 0.000 2.945 798 D HA -0.163 4.477 4.640 0.000 0.000 0.225 798 D C -0.125 176.050 176.300 -0.208 0.000 1.158 798 D CA 1.134 54.870 54.000 -0.439 0.000 0.805 798 D CB -1.017 39.718 40.800 -0.108 0.000 1.098 798 D HN 0.707 nan 8.370 nan 0.000 0.426 799 Q N 0.490 120.143 119.800 -0.245 0.000 2.274 799 Q HA 0.246 4.586 4.340 0.000 0.000 0.256 799 Q C -0.166 175.829 176.000 -0.007 0.000 0.927 799 Q CA -0.483 55.277 55.803 -0.071 0.000 0.939 799 Q CB 0.945 29.640 28.738 -0.073 0.000 1.201 799 Q HN 0.267 nan 8.270 nan 0.000 0.426 800 Q N 5.282 125.168 119.800 0.144 0.000 2.279 800 Q HA 0.487 4.827 4.340 0.000 0.000 0.256 800 Q C -1.375 174.673 176.000 0.080 0.000 0.937 800 Q CA -0.407 55.499 55.803 0.170 0.000 0.933 800 Q CB 0.614 29.456 28.738 0.173 0.000 1.189 800 Q HN 0.682 nan 8.270 nan 0.000 0.417 801 L N 1.673 122.937 121.223 0.069 0.000 2.466 801 L HA 0.563 4.903 4.340 0.000 0.000 0.258 801 L C -1.600 175.301 176.870 0.052 0.000 0.973 801 L CA -1.369 53.499 54.840 0.045 0.000 0.826 801 L CB 1.307 43.379 42.059 0.021 0.000 1.372 801 L HN 0.560 nan 8.230 nan 0.000 0.409 802 L N 2.919 124.168 121.223 0.044 0.000 2.410 802 L HA 0.387 4.727 4.340 0.000 0.000 0.273 802 L C -0.866 176.028 176.870 0.039 0.000 1.144 802 L CA 0.481 55.348 54.840 0.044 0.000 0.863 802 L CB 0.447 42.528 42.059 0.036 0.000 1.140 802 L HN 0.589 nan 8.230 nan 0.000 0.463 803 L N 7.876 129.126 121.223 0.046 0.000 2.337 803 L HA 0.415 4.755 4.340 0.000 0.000 0.269 803 L C -2.205 174.693 176.870 0.047 0.000 1.018 803 L CA -1.880 52.986 54.840 0.043 0.000 0.876 803 L CB 1.191 43.278 42.059 0.046 0.000 1.236 803 L HN 0.496 nan 8.230 nan 0.000 0.436 804 P HA -0.007 nan 4.420 nan 0.000 0.262 804 P C -0.617 176.712 177.300 0.048 0.000 1.199 804 P CA -0.147 62.978 63.100 0.042 0.000 0.763 804 P CB 0.252 31.972 31.700 0.033 0.000 0.790 805 C N 3.915 123.253 119.300 0.063 0.000 2.303 805 C HA 0.429 4.890 4.460 0.000 0.000 0.341 805 C C 0.781 175.809 174.990 0.064 0.000 1.244 805 C CA -0.127 58.936 59.018 0.074 0.000 1.765 805 C CB -0.666 27.144 27.740 0.116 0.000 2.379 805 C HN 0.557 nan 8.230 nan 0.000 0.530 806 T N 1.843 116.424 114.554 0.045 0.000 2.792 806 T HA 0.460 4.811 4.350 0.000 0.000 0.280 806 T C -2.877 171.834 174.700 0.019 0.000 0.990 806 T CA -2.158 59.961 62.100 0.033 0.000 0.960 806 T CB 1.289 70.171 68.868 0.023 0.000 0.939 806 T HN 0.263 nan 8.240 nan 0.000 0.439 807 P HA 0.026 nan 4.420 nan 0.000 0.264 807 P C 0.455 177.747 177.300 -0.014 0.000 1.183 807 P CA 0.030 63.124 63.100 -0.010 0.000 0.763 807 P CB 0.367 32.064 31.700 -0.006 0.000 0.807 808 Q N 0.000 119.783 119.800 -0.028 0.000 0.000 808 Q HA 0.000 4.340 4.340 0.000 0.000 0.000 808 Q CA 0.000 55.789 55.803 -0.023 0.000 0.000 808 Q CB 0.000 28.718 28.738 -0.033 0.000 0.000 808 Q HN 0.000 nan 8.270 nan 0.000 0.000